6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(3-fluoroazetidine-1-carbonyl)-4-methylpyran-2-one

C18H16FNO5 — CID 170502441

IUPAC6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(3-fluoroazetidine-1-carbonyl)-4-methylpyran-2-one
SMILESCc1cc(C2COc3ccccc3O2)oc(=O)c1C(=O)N1CC(F)C1
InChIInChI=1S/C18H16FNO5/c1-10-6-14(15-9-23-12-4-2-3-5-13(12)24-15)25-18(22)16(10)17(21)20-7-11(19)8-20/h2-6,11,15H,7-9H2,1H3
InChIKeyHKBCHQRMRFTMOP-UHFFFAOYSA-N
MW345.33 g/mol
LogP2.25
Rot. Bonds2

About 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(3-fluoroazetidine-1-carbonyl)-4-methylpyran-2-one

6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(3-fluoroazetidine-1-carbonyl)-4-methylpyran-2-one (PubChem CID 170502441) has the molecular formula C18H16FNO5 and a molecular weight of 345.33 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(3-fluoroazetidine-1-carbonyl)-4-methylpyran-2-one.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(3-fluoroazetidine-1-carbonyl)-4-methylpyran-2-one
PubChem CID170502441
Molecular FormulaC18H16FNO5
Molecular Weight345.33 g/mol
Exact Mass345.10
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(3-fluoroazetidine-1-carbonyl)-4-methylpyran-2-one
SMILESCc1cc(C2COc3ccccc3O2)oc(=O)c1C(=O)N1CC(F)C1
InChIInChI=1S/C18H16FNO5/c1-10-6-14(15-9-23-12-4-2-3-5-13(12)24-15)25-18(22)16(10)17(21)20-7-11(19)8-20/h2-6,11,15H,7-9H2,1H3
InChIKeyHKBCHQRMRFTMOP-UHFFFAOYSA-N
XLogP2.25
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(3-fluoroazetidine-1-carbonyl)-4-methylpyran-2-one with MolForge

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Related Compounds

3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyran-2-one
CID 170512016
6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-oxo-N-(4-oxo-1H-pyridin-2-yl)pyran-3-carboxamide
CID 171387221
3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(oxolan-3-yl)pyran-2-one
CID 170509110
6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-oxopyran-3-carboxamide
CID 169416816
6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-oxo-N-[3-(triazol-1-yl)propyl]pyran-3-carboxamide
CID 170509972
6-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(1H-indazol-4-yl)-4-methyl-2-oxopyran-3-carboxamide
CID 171388473
6-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(1H-indazol-6-yl)-4-methyl-2-oxopyran-3-carboxamide
CID 170508605
3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one
CID 170503893
3-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6-cyclobutyl-4-methylpyran-2-one
CID 170505702
3-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-4-methyl-6-(oxolan-2-yl)pyran-2-one
CID 169417171
6-cyclobutyl-3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-4-methylpyran-2-one
CID 170509556
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,4-dimethyl-6-oxopyran-3-carboxamide
CID 3242769

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(3-fluoroazetidine-1-carbonyl)-4-methylpyran-2-one?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(3-fluoroazetidine-1-carbonyl)-4-methylpyran-2-one (CID 170502441) is 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(3-fluoroazetidine-1-carbonyl)-4-methylpyran-2-one.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(3-fluoroazetidine-1-carbonyl)-4-methylpyran-2-one?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(3-fluoroazetidine-1-carbonyl)-4-methylpyran-2-one is Cc1cc(C2COc3ccccc3O2)oc(=O)c1C(=O)N1CC(F)C1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(3-fluoroazetidine-1-carbonyl)-4-methylpyran-2-one?
The InChIKey is HKBCHQRMRFTMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO5/c1-10-6-14(15-9-23-12-4-2-3-5-13(12)24-15)25-18(22)16(10)17(21)20-7-11(19)8-20/h2-6,11,15H,7-9H2,1H3.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(3-fluoroazetidine-1-carbonyl)-4-methylpyran-2-one?
6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(3-fluoroazetidine-1-carbonyl)-4-methylpyran-2-one has a molecular weight of 345.33 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(3-fluoroazetidine-1-carbonyl)-4-methylpyran-2-one is sourced from PubChem (CID 170502441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).